2-[(4aR,7aS)-6,6-dioxo-4-(1-phenylcyclopropanecarbonyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 450775
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3(CC3)c3ccccc3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C18H22N2O5S/c21-16(22)10-19-8-9-20(15-12-26(24,25)11-14(15)19)17(23)18(6-7-18)13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,21,22)/t14-,15+/m1/s1
• InChIKey: OBPQTIFIPCJUNZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-(1-phenylcyclopropanecarbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-6,6-dioxo-4-(1-phenylcyclopropanecarbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-6,6-dioxido-4-[(1-phenylcyclopropyl)carbonyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9995349
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1126664
• LogD (pH = 7.4): -3.3298025
• Log P: -1.8091394
• 摩尔折射率: 93.3314 cm^3
• 极化性: 37.737648 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.01
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4